N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide

C22H17ClFN3O4 — CID 45481940

IUPACN-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H17ClFN3O4/c23-15-10-16(24)18(27-20(29)13-8-4-5-9-14(13)21(27)30)11-17(15)25-22(31)26-19(28)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,25,26,28,31)
InChIKeyRQBPWGGAZDEJNE-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.18
Rot. Bonds3

About N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide

N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide (PubChem CID 45481940) has the molecular formula C22H17ClFN3O4 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide
PubChem CID45481940
Molecular FormulaC22H17ClFN3O4
Molecular Weight441.85 g/mol
Exact Mass441.09
IUPAC NameN-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H17ClFN3O4/c23-15-10-16(24)18(27-20(29)13-8-4-5-9-14(13)21(27)30)11-17(15)25-22(31)26-19(28)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,25,26,28,31)
InChIKeyRQBPWGGAZDEJNE-UHFFFAOYSA-N
XLogP4.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide?
The IUPAC name of N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide (CID 45481940) is N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide.
What is the SMILES notation for N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide?
The canonical SMILES for N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide?
The InChIKey is RQBPWGGAZDEJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4/c23-15-10-16(24)18(27-20(29)13-8-4-5-9-14(13)21(27)30)11-17(15)25-22(31)26-19(28)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,25,26,28,31).
What are the key properties of N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide?
N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide has a molecular weight of 441.85 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]carbamoyl]benzamide is sourced from PubChem (CID 45481940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).